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[ CAS No. 104347-13-9 ] {[proInfo.proName]}

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Chemical Structure| 104347-13-9
Chemical Structure| 104347-13-9
Structure of 104347-13-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104347-13-9 ]

CAS No. :104347-13-9 MDL No. :MFCD00674071
Formula : C4H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XBKCXPRYTLOQKS-AENDTGMFSA-N
M.W : 137.56 Pubchem ID :11954435
Synonyms :

Calculated chemistry of [ 104347-13-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.19
TPSA : 52.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.17
Log Po/w (WLOGP) : 0.06
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 0.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.8
Solubility : 21.8 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 20.5 mg/ml ; 0.149 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.05
Solubility : 154.0 mg/ml ; 1.12 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 104347-13-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104347-13-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 104347-13-9 ]
  • Downstream synthetic route of [ 104347-13-9 ]

[ 104347-13-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 104347-13-9 ]
  • [ 6027-21-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 12, p. 2322 - 2325
  • 2
  • [ 104347-03-7 ]
  • [ 2185-03-7 ]
  • [ 104347-13-9 ]
Reference: [1] Synthesis, 1985, # 11, p. 1052 - 1055
  • 3
  • [ 500720-04-7 ]
  • [ 103-82-2 ]
  • [ 104347-13-9 ]
YieldReaction ConditionsOperation in experiment
47%
Stage #1: at 25℃; for 1 h; Enzymatic reaction
Stage #2: With hydrogenchloride In water
Compound 2 (5 g) was suspended in water (20 mL) and dissolved by the dropwise addition of 5percent aqueous ammonia solution. The pH was adjusted to 7.5 after which immobilized penicillin G acylase (5 g, wet) was added. The reaction mixture was shaken in a conical flask at 80 rpm (25 °C) on an orbital shaker and the reaction was followed by reverse phase HPLC analysis. The reaction virtually stopped at 50percent hydrolysis (1 h). The enzyme was filtered, after which the aqueous filtrate was acidified to pH 2 with 1 M HCl and extracted with cyclohexane to remove the phenylacetic acid. The aqueous extract was freeze dried and the dry powder was extracted with acetone to recover the unreacted (S)-N-phenylacetyl derivative. The residue after acetone extraction consisted of the hydrolyzed (R)-homoserine. The products were stirred separately with methanolic HCl (1 M, 20 mL) overnight at room temperature. Evaporation of methanol gave the cyclic lactone hydrochlorides 1 and 2.
Reference: [1] Tetrahedron Asymmetry, 2011, vol. 22, # 20-22, p. 1855 - 1860
  • 4
  • [ 104347-03-7 ]
  • [ 2185-03-7 ]
  • [ 104347-13-9 ]
Reference: [1] Synthesis, 1985, # 11, p. 1052 - 1055
  • 5
  • [ 42417-39-0 ]
  • [ 104347-13-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1996, vol. 44, # 12, p. 2322 - 2325
  • 6
  • [ 348-67-4 ]
  • [ 104347-13-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 8, p. 1199 - 1210
  • 7
  • [ 24424-99-5 ]
  • [ 104347-13-9 ]
  • [ 67198-86-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2006, vol. 71, # 8, p. 1199 - 1210
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